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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Assimilation of Multiscale Data into Multifidelity Biogeochemical Models (Final Report)

Quantitative predictions of subsurface processes rely on computational models that capture, with different degrees of fidelity, complex interactions between hydrologic and biogeochemical processes. Molecular- and pore-scale models provide a high-fidelity representation of these processes but are impractical at the field scale. Reduced complexity (e.g., field-scale or data-driven) models sacrifice some degree of fidelity in favor of computational efficiency. Uncertainty and assimilation of data into model predictions, pose a question of model selection: Given a significant difference in computational cost, can a lower-fidelity model be preferable to its higher-fidelity counterpart? Since a predictive model must be computable in reasonable time it has to operate at the field scale, with molecular- and pore-scale data (obtained either from simulations or measurements) determining both the model's structure and parameters. Availability of such multi-resolution data raises a question hitherto undressed in hydrogeology: Can a coarse model dynamically ``learn'' its own structure (e.g., adjust the reaction pathways in its transport module) as more fine-scale data become available during simulations? Our results in multifidelity simulations, data assimilation, and machine learning led us to hypothesize that the answer to these questions is ``yes''. The overarching goal of this project was to confirm this hypothesis by developing scalable, computationally efficient tools for assimilation of data into multiscale models, in which fine-scale data and simulations dynamically inform and autonomously modify coarse-scale models. Our research led to nine manuscripts, three of which have been published and the other six are currently under review.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2023

General Multifidelity Surrogate Models: Framework and Active-Learning Strategies for Efficient Rare Event Simulation

Estimating the probability of failure for complex real-world systems using high-fidelity computational models is often prohibitively expensive, especially when the probability is small. Exploiting low-fidelity models can make this process more feasible, but merging information from multiple low-fidelity and high-fidelity models poses several challenges. Here, this paper presents a robust multi-fidelity surrogate modeling strategy in which the multi-fidelity surrogate is assembled using an active learning strategy using an on-the-fly model adequacy assessment set within a subset simulation framework for efficient reliability analysis. The multi-fidelity surrogate is assembled by first applying a Gaussian process correction to each low-fidelity model and assigning a model probability based on the model's local predictive accuracy and cost. Three strategies are proposed to fuse these individual surrogates into an overall surrogate model based on model averaging and deterministic/stochastic model selection. The strategies also dictate which model evaluations are necessary. No assumptions are made about the relationships between low-fidelity models, while the high-fidelity model is assumed to be the most accurate and most computationally expensive model. Through two analytical and two numerical case studies, including a case study evaluating the failure probability of Tristructural isotropic-coated (TRISO) nuclear fuels, the algorithm is shown to be highly accurate while drastically reducing the number of high-fidelity model calls (and hence computational cost).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Multifidelity multiobjective optimization for wake-steering strategies

Abstract. Wake steering is an emerging wind power plant control strategy where upstream turbines are intentionally yawed out of perpendicular alignment with the incoming wind, thereby “steering” wakes away from downstream turbines. However, trade-offs between the gains in power production and fatigue loads induced by this control strategy are the subject of continuing investigation. In this study, we present a multifidelity multiobjective optimization approach for exploring the Pareto front of trade-offs between power and loading during wake steering. A large eddy simulation is used as the high-fidelity model, where an actuator line representation is used to model wind turbine blades and a rainflow-counting algorithm is used to compute damage equivalent loads. A coarser simulation with a simpler loads model is employed as a supplementary low-fidelity model. Multifidelity Bayesian optimization is performed to iteratively learn both a surrogate of the low-fidelity model and an additive discrepancy function, which maps the low-fidelity model to the high-fidelity model. Each optimization uses the expected hypervolume improvement acquisition function, weighted by the total cost of a proposed model evaluation in the multifidelity case. The multifidelity approach is able to capture the logit function shape of the Pareto frontier at a computational cost only 30 % that of the single-fidelity approach. Additionally, we provide physical insights into the vortical structures in the wake that contribute to the Pareto front shape.

17 WIND ENERGY↗
NASA NTRSDate not supplied

Strategies for Automation of Model Tuning in Multifidelity Trajectory Uncertainty Propagation

Multi-model Monte Carlo methods are efficient strategies to perform forward uncertainty quantification studies in entry, descent, and landing (EDL) applications. These multi-model methods are based on the classical Monte Carlo estimator, but fuse predictions from several low-fidelity models to obtain estimators with greater precision given a prescribed computational budget. The effectiveness of these approaches relies on the magnitudes of correlations between the low-fidelity models and the high-fidelity model, as well as the relative computational costs of all models. Identifying and exploiting the best trade-off between correlation and cost, which ultimately depends on the selection of hyperparameters in the low-fidelity models, is a task often performed by hand or simply inspired by the deterministic understanding available for a specific application. This work extends a preliminary effort,

Marten Thompson↗
DOE OSTI2023

Multifidelity Neural Network Formulations for Prediction of Reactive Molecular Potential Energy Surfaces

Here, this paper focuses on the development of multifidelity modeling approaches using neural network surrogates, where training data arising from multiple model forms and resolutions are integrated to predict high-fidelity response quantities of interest at lower cost. We focus on the context of quantum chemistry and the integration of information from multiple levels of theory. Important foundations include the use of symmetry function-based atomic energy vector constructions as feature vectors for representing structures across families of molecules and single-fidelity neural network training capabilities that learn the relationships needed to map feature vectors to potential energy predictions. These foundations are embedded within several multifidelity topologies that decompose the high-fidelity mapping into model-based components, including sequential formulations that admit a general nonlinear mapping across fidelities and discrepancy-based formulations that presume an additive decomposition. Methodologies are first explored and demonstrated on a pair of simple analytical test problems and then deployed for potential energy prediction for C 5 H 5 using B2PLYP-D3/6-311++G(d,p) for high-fidelity simulation data and Hartree–Fock 6-31G for low-fidelity data. For the common case of limited access to high-fidelity data, our computational results demonstrate that multifidelity neural network potential energy surface constructions achieve roughly an order of magnitude improvement, either in terms of test error reduction for equivalent total simulation cost or reduction in total cost for equivalent error.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Multifidelity uncertainty quantification with models based on dissimilar parameters

Multifidelity uncertainty quantification (MF UQ) sampling approaches have been shown to significantly reduce the variance of statistical estimators while preserving the bias of the highest-fidelity model, provided that the low-fidelity models are well correlated. However, maintaining a high level of correlation can be challenging, especially when models depend on different input uncertain parameters, which drastically reduces the correlation. Existing MF UQ approaches do not adequately address this issue. In this work, we propose a new sampling strategy that exploits a shared space to improve the correlation among models with dissimilar parameterization. We achieve this by transforming the original coordinates onto an auxiliary manifold using the adaptive basis (AB) method (Tipireddy and Ghanem, 2014). The AB method has two main benefits: (1) it provides an effective tool to identify the low-dimensional manifold on which each model can be represented, and (2) it enables easy transformation of polynomial chaos representations from high- to low-dimensional spaces. This latter feature is used to identify a shared manifold among models without requiring additional evaluations. Here we present two algorithmic flavors of the new estimator to cover different analysis scenarios, including those with legacy and non-legacy high-fidelity (HF) data. We provide numerical results for analytical examples, a direct field acoustic test, and a finite element model of a nuclear fuel assembly. For all examples, we compare the proposed strategy against both single-fidelity and MF estimators based on the original model parameterization.

42 ENGINEERING↗
DOE OSTI2022

Accelerated statistical failure analysis of multifidelity TRISO fuel models

Statistical nuclear fuel failure analysis is critical for the design and development of advanced reactor technologies. Although Monte Carlo Sampling (MCS) is a standard method of statistical failure analysis for fuels, the low failure probabilities of some advanced fuel forms and the correspondingly large number of required model evaluations limit its application to low-fidelity (e.g., 1-D) fuel models. In this paper, we present four other statistical methods for fuel failure analysis in Bison, considering tri-structural isotropic (TRISO)-coated particle fuel as a case study. The statistical methods considered are Latin hypercube sampling (LHS), adaptive importance sampling (AIS), subset simulation (SS), and the Weibull theory. Using these methods, we analyzed both 1-D and 2-D representations of TRISO models to compute failure probabilities and the distributions of fuel properties that result in failures. The results of these methods compare well across all TRISO models considered. Overall, SS and the Weibull theory were deemed the most efficient, and can be applied to both 1-D and 2-D TRISO models to compute failure probabilities. Moreover, since SS also characterizes the distribution of parameters that cause TRISO failures, and can consider failure modes not described by the Weibull criterion, it may be preferred over the other methods. Finally, a discussion on the efficacy of different statistical methods of assessing nuclear fuel safety is provided.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Quasi-Classical Trajectory Calculation of Rate Constants Using an Ab Initio Trained Machine Learning Model (aML-MD) with Multifidelity Data

Machine learning (ML) provides a great opportunity for the construction of models with improved accuracy in classical molecular dynamics (MD). However, the accuracy of a ML trained model is limited by the quality and quantity of the training data. Generating large sets of accurate ab initio training data can require significant computational resources. Furthermore, inconsistent or incompatible data with different accuracies obtained using different methods may lead to biased or unreliable ML models that do not accurately represent the underlying physics. Recently, transfer learning showed its potential for avoiding these problems as well as for improving the accuracy, efficiency, and generalization of ML models using multifidelity data. In this work, ab initio trained ML-based MD (aML-MD) models are developed through transfer learning using DFT and multireference data from multiple sources with varying accuracy within the Deep Potential MD framework. Further, the accuracy of the force field is demonstrated by calculating rate constants for the H + HO 2 → H 2 + 3 O 2 reaction using quasi-classical trajectories. We show that the aML-MD model with transfer learning can accurately predict the rate constants while reducing the computational cost by more than five times compared to the use of more expensive quantum chemistry training data sets. Hence, the aML-MD model with transfer learning shows great potential in using multifidelity data to reduce the computational cost involved in generating the training set for these potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2017

Multifidelity, Multidisciplinary Design Under Uncertainty with Non-Intrusive Polynomial Chaos

The primary objective of this work is to develop an approach for multifidelity uncertainty quantification and to lay the framework for future design under uncertainty efforts. In this study, multifidelity is used to describe both the fidelity of the modeling of the physical systems, as well as the difference in the uncertainty in each of the models. For computational efficiency, a multifidelity surrogate modeling approach based on non-intrusive polynomial chaos using the point-collocation technique is developed for the treatment of both multifidelity modeling and multifidelity uncertainty modeling. Two stochastic model problems are used to demonstrate the developed methodologies: a transonic airfoil model and multidisciplinary aircraft analysis model. The results of both showed the multifidelity modeling approach was able to predict the output uncertainty predicted by the high-fidelity model as a significant reduction in computational cost.

West, Thomas K., IV↗
NASA NTRS2010

Multifidelity Analysis and Optimization for Supersonic Design

Supersonic aircraft design is a computationally expensive optimization problem and multifidelity approaches over a significant opportunity to reduce design time and computational cost. This report presents tools developed to improve supersonic aircraft design capabilities including: aerodynamic tools for supersonic aircraft configurations; a systematic way to manage model uncertainty; and multifidelity model management concepts that incorporate uncertainty. The aerodynamic analysis tools developed are appropriate for use in a multifidelity optimization framework, and include four analysis routines to estimate the lift and drag of a supersonic airfoil, a multifidelity supersonic drag code that estimates the drag of aircraft configurations with three different methods: an area rule method, a panel method, and an Euler solver. In addition, five multifidelity optimization methods are developed, which include local and global methods as well as gradient-based and gradient-free techniques.

Kroo, Ilan↗